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ASINEX-ZINC04559930

 MMsINC code: MMs00352385
Type: Neutral
Formula: C13H20N2OS
SMILES:   s1cc(nc1NC(=O)CCC1CCCCC1)C
InChI:   InChI=1/C13H20N2OS/c1-10-9-17-13(14-10)15-12(16)8-7-11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.382 g/mol  logS: -4.57014  SlogP: 3.75052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294746  Sterimol/B1: 2.89295  Sterimol/B2: 3.14985  Sterimol/B3: 3.15879
  Sterimol/B4: 4.39994  Sterimol/L: 17.1982 
 
 Surface and Volume Properties
  Accessible surface: 501.793  Positive charged surface: 348.088  Negative charged surface: 153.705  Volume: 252.75
  Hydrophobic surface: 427.321  Hydrophilic surface: 74.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.